3-[(4-fluorophenyl)sulfamoyl]thiophene-2-carboxylic acid

• ChemBase ID: 267172
• Molecular Formular: C11H8FNO4S2
• Molecular Mass: 301.3139232
• Monoisotopic Mass: 300.98787796
• SMILES: S(=O)(=O)(c1c(C(=O)O)scc1)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NS(=O)(=O)c1ccsc1C(=O)O
• InChI: InChI=1S/C11H8FNO4S2/c12-7-1-3-8(4-2-7)13-19(16,17)9-5-6-18-10(9)11(14)15/h1-6,13H,(H,14,15)
• InChIKey: JFKISMOGRQMUSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)sulfamoyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-[(4-fluorophenyl)sulfamoyl]thiophene-2-carboxylic acid
• Synonyms: 3-[(4-fluorophenyl)sulfamoyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09455232
• PubChem SID: 164323082
• PubChem CID: 17221149

CALCULATED PROPERTIES

• Acid pKa: 3.061967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23323156
• LogD (pH = 7.4): -1.4993402
• Log P: 2.1740773
• Molar Refractivity: 67.2527 cm^3
• Polarizability: 26.135199 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.725

Product Information

• Purity: 95%